1-{[3-(1,2-oxazinane-2-carbonyl)-1H-pyrazol-5-yl]methyl}-1H-indole

• ChemBase ID: 401720
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c1(C(=O)N2OCCCC2)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)N1CCCCO1
• InChI: InChI=1S/C17H18N4O2/c22-17(21-8-3-4-10-23-21)15-11-14(18-19-15)12-20-9-7-13-5-1-2-6-16(13)20/h1-2,5-7,9,11H,3-4,8,10,12H2,(H,18,19)
• InChIKey: PPWQJVWQPULWEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(1,2-oxazinane-2-carbonyl)-1H-pyrazol-5-yl]methyl}-1H-indole
• IUPAC Traditional name: 1-{[5-(1,2-oxazinane-2-carbonyl)-2H-pyrazol-3-yl]methyl}indole
• Synonyms: 1-{[3-(1,2-oxazinan-2-ylcarbonyl)-1H-pyrazol-5-yl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.29863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4850767
• LogD (pH = 7.4): 2.4845505
• Log P: 2.4850852
• Molar Refractivity: 87.6097 cm^3
• Polarizability: 33.859955 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -4.36
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 3